基于新UNIFAC基团的尼龙66盐溶解度的计算方法  

Thermodynamic modeling with new UNIFAC groups for solubility of nylon66-salt in water system

作　　者：顾雪萍[1] 田璐璐[1] 冯连芳[1] 张才亮[1] 

机构地区：[1]浙江大学化学工程联合国家重点实验室,浙江杭州310027

出　　处：《化工学报》2016年第2期435-441,共7页CIESC Journal

摘　　要：尼龙66（PA66）盐在水中溶解度的准确计算是尼龙66聚合过程模型化基础。选择UNIFAC活度系数方法,针对PA66聚合体系对组分进行基团划分,定义的新基团为羧基和氨基形成的缔合基团（—CH2COO？·＋H3NCH2—）、羧基与其相邻的亚甲基（—CH2COOH）。利用PA66盐-水的固液平衡实验数据以及PA66盐的熔点和熔化焓,回归得到UNIFAC模型的基团交互作用参数。基于构建的UNIFAC物性模型预测了0~100℃范围内PA66盐在水中的溶解度,与实验数据的平均相对误差为2.1%;采用该模型进一步计算工业操作条件（120℃）下的盐浓度,与Aspen自带参数的UNIFAC模型比较,其误差从20%左右降到5%以下。Modeling of PA66 polymerization process requires accurate solubility computation of nylon66-salt in water system. The UNIFAC activity coefficient method with new groups was applied to predict the solubility. The new groups were —CH2COO？·＋H3NCH2— and —CH2COOH, which characterized the component＇s special structure. The pure parameters of new UNIFAC groups and interaction parameters between new groups were obtained by regression with melting point and molar fusion enthalpy of PA66-salt as well as the solubility data of PA66-salt in water obtained by experiments. The UNIFAC model with new groups was used to simulate the solubility of PA66-salt in aqueous solution, giving a relative error of 2.1% from the experimental data. The model was further employed to simulate the concentration of PA66-salt under the industrial conditions（120℃） and gave a relative error as low as 5%, compared with 20% from the UNIFAC model with default groups in Aspen.

关 键 词：尼龙66盐 水溶液 溶解度 UNIFAC模型 UNIFAC基团 

分 类 号：TQ028.8[化学工程]